GENERAL INFO

Title: 000278126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -654.513862581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2835 1.9223 -1.1408 2.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5322 -82.0984 -90.3909 7.0544 1.5820 3.4375

JOB |

Energies

Energy Value Units
SCF Done: -654.513748329 Eh
Zero-point correction 0.255962 Eh
Thermal correction to Energy 0.270272 Eh
Thermal correction to Enthalpy 0.271216 Eh
Thermal correction to Gibbs Free Energy 0.214141 Eh
Sum of electronic and zero-point Energies -654.257787 Eh
Sum of electronic and thermal Energies -654.243476 Eh
Sum of electronic and thermal Enthalpies -654.242532 Eh
Sum of electronic and thermal Free Energies -654.299607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4278 -1.8453 -1.2207 2.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8075 -83.4896 -90.8719 6.6913 -0.9685 -2.7494

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